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\begin{abstract} |
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We present a new method for introducing stable non-equilibrium |
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velocity and temperature distributions in molecular dynamics |
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simulations of heterogeneous systems. This method extends some |
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simulations of heterogeneous systems. This method extends |
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earlier Reverse Non-Equilibrium Molecular Dynamics (RNEMD) methods |
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which use momentum exchange swapping moves that can create |
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< |
non-thermal velocity distributions (and which are difficult to use |
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< |
for interfacial calculations). By using non-isotropic velocity |
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non-thermal velocity distributions, and are difficult to use |
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> |
for interfacial calculations. By using non-isotropic velocity |
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scaling (NIVS) on the molecules in specific regions of a system, it |
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is possible to impose momentum or thermal flux between regions of a |
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simulation and stable thermal and momentum gradients can then be |
